S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate

C15H12FNO4S — CID 122219382

IUPACS-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate
SMILESO=C(CC(O)c1ccc([N+](=O)[O-])cc1)Sc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4S/c16-11-3-7-13(8-4-11)22-15(19)9-14(18)10-1-5-12(6-2-10)17(20)21/h1-8,14,18H,9H2
InChIKeyPURSIELXXBGUNJ-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.48
Rot. Bonds5

About S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate

S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate (PubChem CID 122219382) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate
PubChem CID122219382
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC NameS-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate
SMILESO=C(CC(O)c1ccc([N+](=O)[O-])cc1)Sc1ccc(F)cc1
InChIInChI=1S/C15H12FNO4S/c16-11-3-7-13(8-4-11)22-15(19)9-14(18)10-1-5-12(6-2-10)17(20)21/h1-8,14,18H,9H2
InChIKeyPURSIELXXBGUNJ-UHFFFAOYSA-N
XLogP3.48
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate
CID 101436510
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 109411740
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
CID 115344857
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate
CID 166451515

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate?
The IUPAC name of S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate (CID 122219382) is S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate.
What is the SMILES notation for S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate?
The canonical SMILES for S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate is O=C(CC(O)c1ccc([N+](=O)[O-])cc1)Sc1ccc(F)cc1.
What is the InChIKey of S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate?
The InChIKey is PURSIELXXBGUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c16-11-3-7-13(8-4-11)22-15(19)9-14(18)10-1-5-12(6-2-10)17(20)21/h1-8,14,18H,9H2.
What are the key properties of S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate?
S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate has a molecular weight of 321.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate is sourced from PubChem (CID 122219382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).